From 3f49b671d696515a80754792e5793e318b63d0df Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 15 Jan 2026 14:36:39 -0800 Subject: [PATCH 01/16] Remove TorchANI patching functionality --- CMakeLists.txt | 9 +- README.md | 58 +------ .../test_data}/1hvj_ligand.mol2 | 0 .../test_data}/1hvk_ligand.mol2 | 0 .../test_data}/2iuz_ligand.mol2 | 0 .../test_data}/3hkw_ligand.mol2 | 0 .../test_data}/3hky_ligand.mol2 | 0 .../test_data}/3lka_ligand.mol2 | 0 .../test_data}/3o99_ligand.mol2 | 0 devtools/test_data/generate.py | 55 ++++++ .../test_data}/water.pdb | 0 src/ani/CudaANISymmetryFunctions.cu | 21 +-- src/pytorch/BatchedNN.cpp | 50 ------ src/pytorch/BatchedNN.py | 122 -------------- src/pytorch/BenchmarkBatchedNN.py | 99 ----------- .../BenchmarkTorchANISymmetryFunctions.py | 59 ------- src/pytorch/EnergyShifter.py | 53 ------ src/pytorch/OptimizedTorchANI.py | 54 ------ src/pytorch/SpeciesConverter.py | 44 ----- src/pytorch/SymmetryFunctions.py | 142 ++++++---------- src/pytorch/TestBatchedNN.py | 123 -------------- src/pytorch/TestCFConv.py | 2 - src/pytorch/TestCFConvNeighbors.py | 2 - src/pytorch/TestEnergyShifter.py | 105 ------------ src/pytorch/TestOptimizedTorchANI.py | 138 --------------- src/pytorch/TestSpeciesConverter.py | 105 ------------ src/pytorch/TestSymmetryFunctions.py | 158 ++++++------------ src/pytorch/__init__.py | 3 - src/pytorch/neighbors/getNeighborPairs.py | 3 +- src/pytorch/test_data/1hvj.pt | Bin 0 -> 469126 bytes src/pytorch/test_data/1hvk.pt | Bin 0 -> 473158 bytes src/pytorch/test_data/2iuz.pt | Bin 0 -> 189062 bytes src/pytorch/test_data/3hkw.pt | Bin 0 -> 298630 bytes src/pytorch/test_data/3hky.pt | Bin 0 -> 298630 bytes src/pytorch/test_data/3lka.pt | Bin 0 -> 87622 bytes src/pytorch/test_data/3o99.pt | Bin 0 -> 318918 bytes src/pytorch/test_data/water.pt | Bin 0 -> 1244425 bytes src/setup.py | 1 - 38 files changed, 181 insertions(+), 1225 deletions(-) rename {src/pytorch/molecules => devtools/test_data}/1hvj_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/1hvk_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/2iuz_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/3hkw_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/3hky_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/3lka_ligand.mol2 (100%) rename {src/pytorch/molecules => devtools/test_data}/3o99_ligand.mol2 (100%) create mode 100755 devtools/test_data/generate.py rename {src/pytorch/molecules => devtools/test_data}/water.pdb (100%) delete mode 100644 src/pytorch/BatchedNN.cpp delete mode 100644 src/pytorch/BatchedNN.py delete mode 100644 src/pytorch/BenchmarkBatchedNN.py delete mode 100644 src/pytorch/BenchmarkTorchANISymmetryFunctions.py delete mode 100644 src/pytorch/EnergyShifter.py delete mode 100644 src/pytorch/OptimizedTorchANI.py delete mode 100644 src/pytorch/SpeciesConverter.py delete mode 100644 src/pytorch/TestBatchedNN.py delete mode 100644 src/pytorch/TestEnergyShifter.py delete mode 100644 src/pytorch/TestOptimizedTorchANI.py delete mode 100644 src/pytorch/TestSpeciesConverter.py create mode 100644 src/pytorch/test_data/1hvj.pt create mode 100644 src/pytorch/test_data/1hvk.pt create mode 100644 src/pytorch/test_data/2iuz.pt create mode 100644 src/pytorch/test_data/3hkw.pt create mode 100644 src/pytorch/test_data/3hky.pt create mode 100644 src/pytorch/test_data/3lka.pt create mode 100644 src/pytorch/test_data/3o99.pt create mode 100644 src/pytorch/test_data/water.pt diff --git a/CMakeLists.txt b/CMakeLists.txt index a68df575..a2ce279e 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -16,7 +16,6 @@ enable_testing() # Source files of the library set(SRC_FILES src/ani/CpuANISymmetryFunctions.cpp src/ani/CudaANISymmetryFunctions.cu - src/pytorch/BatchedNN.cpp src/pytorch/CFConv.cpp src/pytorch/CFConvNeighbors.cpp src/pytorch/SymmetryFunctions.cpp @@ -75,8 +74,8 @@ add_custom_target(copy_test ALL add_custom_command( TARGET copy_test POST_BUILD COMMAND ${CMAKE_COMMAND} -E copy_directory - ${CMAKE_SOURCE_DIR}/src/pytorch/molecules - ${CMAKE_BINARY_DIR}/test/molecules + ${CMAKE_SOURCE_DIR}/src/pytorch/test_data + ${CMAKE_BINARY_DIR}/test/test_data ) # Copy each test to the binary dir and add it @@ -103,12 +102,8 @@ add_test(TestGetNeighborPairs pytest -v --doctest-modules ${CMAKE_BINARY_DIR}/t # Installation install(TARGETS ${LIBRARY} DESTINATION ${Python3_SITEARCH}/${NAME}) install(FILES src/pytorch/__init__.py - src/pytorch/BatchedNN.py src/pytorch/CFConv.py src/pytorch/CFConvNeighbors.py - src/pytorch/EnergyShifter.py - src/pytorch/OptimizedTorchANI.py - src/pytorch/SpeciesConverter.py src/pytorch/SymmetryFunctions.py DESTINATION ${Python3_SITEARCH}/${NAME}) install(FILES src/pytorch/neighbors/__init__.py diff --git a/README.md b/README.md index 41029c3d..db9f36d6 100644 --- a/README.md +++ b/README.md @@ -74,56 +74,12 @@ $ make install $ ctest --verbose ``` -## Usage +## Operations -Accelerated [*TorchANI*](https://aiqm.github.io/torchani/) operations: -- [`torchani.AEVComputer`](https://aiqm.github.io/torchani/api.html?highlight=speciesaev#torchani.AEVComputer) -- [`torchani.neurochem.NeuralNetwork`](https://aiqm.github.io/torchani/api.html#module-torchani.neurochem) +The following optimized operations are present in NNPOps and accessible from +Python using the listed classes or functions: -### Example - -```python -import mdtraj -import torch -import torchani - -from NNPOps.SpeciesConverter import TorchANISpeciesConverter -from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions -from NNPOps.BatchedNN import TorchANIBatchedNN -from NNPOps.EnergyShifter import TorchANIEnergyShifter - -from NNPOps import OptimizedTorchANI - -device = torch.device('cuda') - -# Load a molecule -molecule = mdtraj.load('molecule.mol2') -species = torch.tensor([[atom.element.atomic_number for atom in molecule.top.atoms]], device=device) -positions = torch.tensor(molecule.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - -# Construct ANI-2x and replace its operations with the optimized ones -nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) -nnp.species_converter = TorchANISpeciesConverter(nnp.species_converter, species).to(device) -nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, species).to(device) -nnp.neural_networks = TorchANIBatchedNN(nnp.species_converter, nnp.neural_networks, species).to(device) -nnp.energy_shifter = TorchANIEnergyShifter(nnp.species_converter, nnp.energy_shifter, species).to(device) - -# Compute energy and forces -energy = nnp((species, positions)).energies -energy.backward() -forces = -positions.grad.clone() - -print(energy, forces) - -# Alternatively, all the optimizations can be applied with OptimizedTorchANI -nnp2 = torchani.models.ANI2x(periodic_table_index=True).to(device) -nnp2 = OptimizedTorchANI(nnp2, species).to(device) - -# Compute energy and forces again -energy = nnp2((species, positions)).energies -positions.grad.zero_() -energy.backward() -forces = -positions.grad.clone() - -print(energy, forces) -``` +- ANI symmetry functions: `NNPOps.SymmetryFunctions.ANISymmetryFunctions` +- Continuous filter convolution (CFConv): `NNPOps.CFConv.CFConv`, `NNPOps.CFConv.CFConvNeighbors` +- Neighbor pair enumeration: `NNPOps.neighbors.getNeighborPairs()` +- Particle mesh Ewald (PME): `NNPOps.pme.PME` diff --git a/src/pytorch/molecules/1hvj_ligand.mol2 b/devtools/test_data/1hvj_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/1hvj_ligand.mol2 rename to devtools/test_data/1hvj_ligand.mol2 diff --git a/src/pytorch/molecules/1hvk_ligand.mol2 b/devtools/test_data/1hvk_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/1hvk_ligand.mol2 rename to devtools/test_data/1hvk_ligand.mol2 diff --git a/src/pytorch/molecules/2iuz_ligand.mol2 b/devtools/test_data/2iuz_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/2iuz_ligand.mol2 rename to devtools/test_data/2iuz_ligand.mol2 diff --git a/src/pytorch/molecules/3hkw_ligand.mol2 b/devtools/test_data/3hkw_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/3hkw_ligand.mol2 rename to devtools/test_data/3hkw_ligand.mol2 diff --git a/src/pytorch/molecules/3hky_ligand.mol2 b/devtools/test_data/3hky_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/3hky_ligand.mol2 rename to devtools/test_data/3hky_ligand.mol2 diff --git a/src/pytorch/molecules/3lka_ligand.mol2 b/devtools/test_data/3lka_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/3lka_ligand.mol2 rename to devtools/test_data/3lka_ligand.mol2 diff --git a/src/pytorch/molecules/3o99_ligand.mol2 b/devtools/test_data/3o99_ligand.mol2 similarity index 100% rename from src/pytorch/molecules/3o99_ligand.mol2 rename to devtools/test_data/3o99_ligand.mol2 diff --git a/devtools/test_data/generate.py b/devtools/test_data/generate.py new file mode 100755 index 00000000..b60fd0a9 --- /dev/null +++ b/devtools/test_data/generate.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python + +""" +Uses TorchANI to generate test cases in `src/pytorch/test_data/*.pt` for the +ANI symmetry functions. Requires TorchANI and mdtraj to be installed. +""" + +import mdtraj +import torch +import torchani + +def main(): + for name in ("1hvj", "1hvk", "2iuz", "3hkw", "3hky", "3lka", "3o99"): + generate_molecule_test_case(f"{name}_ligand.mol2", f"{name}.pt") + generate_molecule_test_case("water.pdb", "water.pt", True) + +def generate_molecule_test_case(in_path, out_path, pbc=False): + molecule = mdtraj.load(in_path) + atomic_numbers = torch.tensor([atom.element.atomic_number for atom in molecule.top.atoms]) + atomic_positions = torch.tensor(molecule.xyz[0] * 10, requires_grad=True) + cell = torch.tensor(molecule.unitcell_vectors[0] * 10) if pbc else None + + nnp = torchani.models.ANI2x() + + parameters = dict( + numSpecies=nnp.aev_computer.num_species, + Rcr=nnp.aev_computer.radial.cutoff, + Rca=nnp.aev_computer.angular.cutoff, + EtaR=nnp.aev_computer.radial.eta.tolist(), + ShfR=nnp.aev_computer.radial.shifts.tolist(), + EtaA=nnp.aev_computer.angular.eta.tolist(), + Zeta=nnp.aev_computer.angular.zeta.tolist(), + ShfA=nnp.aev_computer.angular.shifts.tolist(), + ShfZ=nnp.aev_computer.angular.sections.tolist(), + atomSpecies=nnp.species_converter(atomic_numbers).tolist(), + ) + output = nnp.aev_computer.forward( + torch.tensor(parameters["atomSpecies"]).unsqueeze(0), + atomic_positions.unsqueeze(0), + cell, + None if cell is None else torch.tensor([True, True, True]) + )[0] + total = torch.sum(output) + total.backward() + testcase = dict( + parameters=parameters, + positions=atomic_positions.detach(), + cell=cell, + output=output, + grad=atomic_positions.grad, + ) + torch.save(testcase, out_path) + +if __name__ == "__main__": + main() diff --git a/src/pytorch/molecules/water.pdb b/devtools/test_data/water.pdb similarity index 100% rename from src/pytorch/molecules/water.pdb rename to devtools/test_data/water.pdb diff --git a/src/ani/CudaANISymmetryFunctions.cu b/src/ani/CudaANISymmetryFunctions.cu index c1ebca86..b5e0afb0 100644 --- a/src/ani/CudaANISymmetryFunctions.cu +++ b/src/ani/CudaANISymmetryFunctions.cu @@ -54,6 +54,7 @@ CudaANISymmetryFunctions::CudaANISymmetryFunctions(int numAtoms, int numSpecies, CHECK_RESULT(cudaMemcpyAsync(atomSpeciesArray, atomSpecies.data(), atomSpecies.size()*sizeof(int), cudaMemcpyDefault)); CHECK_RESULT(cudaMemcpyAsync(radialFunctionArray, radialFunctions.data(), radialFunctions.size()*sizeof(RadialFunction), cudaMemcpyDefault)); CHECK_RESULT(cudaMemcpyAsync(angularFunctionArray, angularFunctions.data(), angularFunctions.size()*sizeof(AngularFunction), cudaMemcpyDefault)); + CHECK_RESULT(cudaStreamSynchronize(0)); // There are numSpecies*(numSpecies+1)/2 copies of each angular symmetry function. Create a table mapping from // the species indices of two atoms to the corresponding symmetry function index. @@ -332,7 +333,7 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, // Record the positions and periodic box vectors. - CHECK_RESULT(cudaMemcpyAsync(this->positions, positions, 3*numAtoms*sizeof(float), cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(this->positions, positions, 3*numAtoms*sizeof(float), cudaMemcpyDefault, stream)); float* hostBoxVectors; if (periodic) { // We'll need to access the box vectors on both host and device. Figure out the most @@ -344,7 +345,7 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, hostBoxVectors = this->periodicBoxVectors; } else { - CHECK_RESULT(cudaMemcpyAsync(this->periodicBoxVectors, periodicBoxVectors, 9*sizeof(float), cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(this->periodicBoxVectors, periodicBoxVectors, 9*sizeof(float), cudaMemcpyDefault, stream)); hostBoxVectors = (float*) attrib.hostPointer; } } @@ -360,8 +361,8 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, // Clear the output arrays. - CHECK_RESULT(cudaMemsetAsync(radialPtr, 0, numAtoms*numSpecies*radialFunctions.size()*sizeof(float))); - CHECK_RESULT(cudaMemsetAsync(angularPtr, 0, numAtoms*(numSpecies*(numSpecies+1)/2)*angularFunctions.size()*sizeof(float))); + CHECK_RESULT(cudaMemsetAsync(radialPtr, 0, numAtoms*numSpecies*radialFunctions.size()*sizeof(float), stream)); + CHECK_RESULT(cudaMemsetAsync(angularPtr, 0, numAtoms*(numSpecies*(numSpecies+1)/2)*angularFunctions.size()*sizeof(float), stream)); // Compute the symmetry functions. @@ -400,9 +401,9 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, // Copy the final values to the destination memory. if (!radialOnDevice) - CHECK_RESULT(cudaMemcpyAsync(radial, radialValues, numAtoms*numSpecies*radialFunctions.size()*sizeof(float), cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(radial, radialValues, numAtoms*numSpecies*radialFunctions.size()*sizeof(float), cudaMemcpyDefault, stream)); if (!angularOnDevice) - CHECK_RESULT(cudaMemcpyAsync(angular, angularValues, numAtoms*(numSpecies*(numSpecies+1))*angularFunctions.size()*sizeof(float)/2, cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(angular, angularValues, numAtoms*(numSpecies*(numSpecies+1))*angularFunctions.size()*sizeof(float)/2, cudaMemcpyDefault, stream)); } template @@ -609,14 +610,14 @@ void CudaANISymmetryFunctions::backprop(const float* radialDeriv, const float* a cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, radialDeriv); if (result != cudaSuccess || attrib.devicePointer == 0) { - CHECK_RESULT(cudaMemcpyAsync(radialValues, radialDeriv, numAtoms*numSpecies*numRadial*sizeof(float), cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(radialValues, radialDeriv, numAtoms*numSpecies*numRadial*sizeof(float), cudaMemcpyDefault, stream)); radialPtr = radialValues; } else radialPtr = (float*) attrib.devicePointer; result = cudaPointerGetAttributes(&attrib, angularDeriv); if (result != cudaSuccess || attrib.devicePointer == 0) { - CHECK_RESULT(cudaMemcpyAsync(angularValues, angularDeriv, numAtoms*(numSpecies*(numSpecies+1))*numAngular*sizeof(float)/2, cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(angularValues, angularDeriv, numAtoms*(numSpecies*(numSpecies+1))*numAngular*sizeof(float)/2, cudaMemcpyDefault, stream)); angularPtr = angularValues; } else @@ -633,7 +634,7 @@ void CudaANISymmetryFunctions::backprop(const float* radialDeriv, const float* a // Clear the output array. - CHECK_RESULT(cudaMemsetAsync(posPtr, 0, numAtoms*sizeof(float3))); + CHECK_RESULT(cudaMemsetAsync(posPtr, 0, numAtoms*sizeof(float3), stream)); // Backpropagate through the symmetry functions. @@ -666,6 +667,6 @@ void CudaANISymmetryFunctions::backprop(const float* radialDeriv, const float* a // Copy the final values to the destination memory. if (!posOnDevice) - CHECK_RESULT(cudaMemcpyAsync(positionDeriv, positionDerivValues, numAtoms*sizeof(float3), cudaMemcpyDefault)); + CHECK_RESULT(cudaMemcpyAsync(positionDeriv, positionDerivValues, numAtoms*sizeof(float3), cudaMemcpyDefault, stream)); } diff --git a/src/pytorch/BatchedNN.cpp b/src/pytorch/BatchedNN.cpp deleted file mode 100644 index 75b42e1c..00000000 --- a/src/pytorch/BatchedNN.cpp +++ /dev/null @@ -1,50 +0,0 @@ -/** - * Copyright (c) 2020 Acellera - * Authors: Raimondas Galvelis - * - * Permission is hereby granted, free of charge, to any person obtaining a copy - * of this software and associated documentation files (the "Software"), to deal - * in the Software without restriction, including without limitation the rights - * to use, copy, modify, merge, publish, distribute, sublicense, and/or sell - * copies of the Software, and to permit persons to whom the Software is - * furnished to do so, subject to the following conditions: - * - * The above copyright notice and this permission notice shall be included in all - * copies or substantial portions of the Software. - * - * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR - * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, - * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE - * AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER - * LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, - * OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE - * SOFTWARE. - */ - -#include - -using Context = torch::autograd::AutogradContext; -using Tensor = torch::Tensor; -using tensor_list = torch::autograd::tensor_list; - -class BatchedLinearFunction : public torch::autograd::Function { -public: - static Tensor forward(Context* ctx, const Tensor& vectors, const Tensor& weights, const Tensor& biases) { - ctx->save_for_backward({weights}); - return torch::matmul(weights, vectors) + biases; - }; - static tensor_list backward(Context *ctx, const tensor_list& grads) { - const Tensor grad_in = grads[0].squeeze(-1).unsqueeze(-2); - const Tensor weights = ctx->get_saved_variables()[0]; - const Tensor grad_out = torch::matmul(grad_in, weights).squeeze(-2).unsqueeze(-1); - return {grad_out, torch::Tensor(), torch::Tensor()}; - }; -}; - -static Tensor BatchedLinear(const Tensor& vector, const Tensor& weights, const Tensor& biases) { - return BatchedLinearFunction::apply(vector, weights, biases); -} - -TORCH_LIBRARY(NNPOpsBatchedNN, m) { - m.def("BatchedLinear", BatchedLinear); -} \ No newline at end of file diff --git a/src/pytorch/BatchedNN.py b/src/pytorch/BatchedNN.py deleted file mode 100644 index 79f51ac0..00000000 --- a/src/pytorch/BatchedNN.py +++ /dev/null @@ -1,122 +0,0 @@ -# -# Copyright (c) 2020 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import torch -from torch import nn -from torch import Tensor -from torch.nn import functional as F -from typing import List, NamedTuple, Tuple, Union - -batchedLinear = torch.ops.NNPOpsBatchedNN.BatchedLinear - - -class SpeciesEnergies(NamedTuple): - species: Tensor - energies: Tensor - -class _BatchedNN(torch.nn.Module): - - from torchani.nn import ANIModel, Ensemble, SpeciesConverter # https://github.com/openmm/NNPOps/issues/44 - - def __init__(self, converter: SpeciesConverter, ensemble: Union[ANIModel, Ensemble], atomicNumbers: Tensor): - - super().__init__() - - # Convert atomic numbers to a list of species - species_list = converter((atomicNumbers, torch.empty(0))).species[0].tolist() - - # Handle the case when the ensemble is just one model - self._ensemble = ensemble if isinstance(ensemble, torch.nn.ModuleList) else [ensemble] - - # Convert models to the list of linear layers - models = [list(model.values()) for model in self._ensemble] - - # Extract the weihts and biases of the linear layers - for ilayer in [0, 2, 4, 6]: - layers = [[model[species][ilayer] for species in species_list] for model in models] - weights, biases = self.batchLinearLayers(layers) - self.register_buffer(f'layer{ilayer}_weights', weights) - self.register_buffer(f'layer{ilayer}_biases', biases) - - # Disable autograd for the parameters - for parameter in self.parameters(): - parameter.requires_grad = False - - @staticmethod - def batchLinearLayers(layers: List[List[nn.Linear]]) -> Tuple[Tensor, Tensor]: - - num_models = len(layers) - num_atoms = len(layers[0]) - - # Note: different elements have different size linear layers, so we just find maximum sizes - # and pad with zeros. - max_out = max(layer.out_features for layer in sum(layers, [])) - max_in = max(layer.in_features for layer in sum(layers, [])) - - # Copy weights and biases - weights = torch.zeros((1, num_atoms, num_models, max_out, max_in), dtype=torch.float32) - biases = torch.zeros((1, num_atoms, num_models, max_out, 1), dtype=torch.float32) - for imodel, sublayers in enumerate(layers): - for iatom, layer in enumerate(sublayers): - num_out, num_in = layer.weight.shape - weights[0, iatom, imodel, :num_out, :num_in] = layer.weight - biases [0, iatom, imodel, :num_out, 0] = layer.bias - - return weights, biases - - def _atomic_energies(self, species_aev: Tuple[Tensor, Tensor]) -> Tensor: - return self._ensemble[0]._atomic_energies(species_aev) - - def forward(self, species_aev: Tuple[Tensor, Tensor]) -> SpeciesEnergies: - - species, aev = species_aev - - # Reshape: [num_mols, num_atoms, num_features] --> [num_mols, num_atoms, 1, num_features, 1] - vectors = aev.unsqueeze(-2).unsqueeze(-1) - - vectors = batchedLinear(vectors, self.layer0_weights, self.layer0_biases) # Linear 0 - vectors = F.celu(vectors, alpha=0.1) # CELU 1 - vectors = batchedLinear(vectors, self.layer2_weights, self.layer2_biases) # Linear 2 - vectors = F.celu(vectors, alpha=0.1) # CELU 3 - vectors = batchedLinear(vectors, self.layer4_weights, self.layer4_biases) # Linear 4 - vectors = F.celu(vectors, alpha=0.1) # CELU 5 - vectors = batchedLinear(vectors, self.layer6_weights, self.layer6_biases) # Linear 6 - - # Sum: [num_mols, num_atoms, num_models, 1, 1] --> [num_mols, num_models] - # Mean: [num_mols, num_models] --> [num_mols] - # The sum and mean must be combined into a single operation to avoid a PyTorch bug. - # See https://github.com/openmm/openmm/issues/3812. - energies = torch.sum(vectors, (1, 2, 3, 4))/vectors.shape[2] - - return SpeciesEnergies(species, energies) - - -class TorchANIBatchedNN(torch.nn.ModuleList): - - from torchani.nn import ANIModel, Ensemble, SpeciesConverter # https://github.com/openmm/NNPOps/issues/44 - - def __init__(self, converter: SpeciesConverter, ensemble: Union[ANIModel, Ensemble], atomicNumbers: Tensor): - super().__init__([_BatchedNN(converter, ensemble, atomicNumbers)]) - - def forward(self, species_aev: Tuple[Tensor, Tensor]) -> SpeciesEnergies: - return self[0].forward(species_aev) diff --git a/src/pytorch/BenchmarkBatchedNN.py b/src/pytorch/BenchmarkBatchedNN.py deleted file mode 100644 index b5126d46..00000000 --- a/src/pytorch/BenchmarkBatchedNN.py +++ /dev/null @@ -1,99 +0,0 @@ -# -# Copyright (c) 2020 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import mdtraj -import time -import torch -import torchani - -# from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions -from NNPOps.BatchedNN import TorchANIBatchedNN - -device = torch.device('cuda') - -mol = mdtraj.load('molecules/2iuz_ligand.mol2') -species = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) -positions = torch.tensor(mol.xyz, dtype=torch.float32, requires_grad=True, device=device) - -nnp = torchani.models.ANI2x(periodic_table_index=True, model_index=None).to(device) -print(nnp) - -energy_ref = nnp((species, positions)).energies -energy_ref.backward() -grad_ref = positions.grad.clone() - -N = 3000 -start = time.time() -for _ in range(N): - energy_ref = nnp((species, positions)).energies -delta = time.time() - start -print(f'ANI-2x (forward pass)') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -N = 1000 -start = time.time() -for _ in range(N): - energy_ref = nnp((species, positions)).energies - positions.grad.zero_() - energy_ref.backward() -delta = time.time() - start -print(f'ANI-2x (forward & backward pass)') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -# nnp.aev_computer = TorchANISymmetryFunctions(nnp.aev_computer).to(device) -nnp.neural_networks = TorchANIBatchedNN(nnp.species_converter, nnp.neural_networks, species).to(device) -print(nnp) - -# nnp = torch.jit.script(nnp) -# nnp.save('nnp.pt') -# npp = torch.jit.load('nnp.pt').to(device) - -energy = nnp((species, positions)).energies -positions.grad.zero_() -energy.backward() -grad = positions.grad.clone() - -N = 15000 -start = time.time() -for _ in range(N): - energy = nnp((species, positions)).energies -delta = time.time() - start -print(f'ANI-2x with BatchedNN (forward pass)') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -N = 7500 -start = time.time() -for _ in range(N): - energy = nnp((species, positions)).energies - positions.grad.zero_() - energy.backward() -delta = time.time() - start -print(f'ANI-2x with BatchedNN (forward & backward pass)') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -# print(float(energy_ref), float(energy), float(energy_ref - energy)) -# print(float(torch.max(torch.abs((grad - grad_ref)/grad_ref)))) \ No newline at end of file diff --git a/src/pytorch/BenchmarkTorchANISymmetryFunctions.py b/src/pytorch/BenchmarkTorchANISymmetryFunctions.py deleted file mode 100644 index 6299c73e..00000000 --- a/src/pytorch/BenchmarkTorchANISymmetryFunctions.py +++ /dev/null @@ -1,59 +0,0 @@ -import mdtraj -import time -import torch -import torchani - -from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions - -device = torch.device('cuda') - -mol = mdtraj.load('molecules/2iuz_ligand.mol2') -species = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) -positions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - -nnp = torchani.models.ANI2x(periodic_table_index=True, model_index=None).to(device) -speciesPositions = nnp.species_converter((species, positions)) -symmFuncRef = nnp.aev_computer -symmFunc = TorchANISymmetryFunctions(nnp.aev_computer).to(device) - -aev_ref = symmFuncRef(speciesPositions).aevs -sum_aev_ref = torch.sum(aev_ref) -sum_aev_ref.backward() -grad_ref = positions.grad.clone() - -N = 10000 -start = time.time() -for _ in range(N): - aev_ref = symmFuncRef(speciesPositions).aevs - sum_aev_ref = torch.sum(aev_ref) - positions.grad.zero_() - sum_aev_ref.backward() -delta = time.time() - start -grad_ref = positions.grad.clone() -print('Original TorchANI symmetry functions') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -aev = symmFunc(speciesPositions).aevs -sum_aev = torch.sum(aev) -positions.grad.zero_() -sum_aev.backward() -grad = positions.grad.clone() - -N = 100000 -start = time.time() -for _ in range(N): - aev = symmFunc(speciesPositions).aevs - sum_aev = torch.sum(aev) - positions.grad.zero_() - sum_aev.backward() -delta = time.time() - start -grad = positions.grad.clone() -print('Optimized TorchANI symmetry functions') -print(f' Duration: {delta} s') -print(f' Speed: {delta/N*1000} ms/it') - -aev_error = torch.max(torch.abs(aev - aev_ref)) -grad_error = torch.max(torch.abs(grad - grad_ref)) -assert aev_error < 0.0002 -assert grad_error < 0.007 \ No newline at end of file diff --git a/src/pytorch/EnergyShifter.py b/src/pytorch/EnergyShifter.py deleted file mode 100644 index 75e289ab..00000000 --- a/src/pytorch/EnergyShifter.py +++ /dev/null @@ -1,53 +0,0 @@ -# -# Copyright (c) 2020-2021 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import torch -from torch import Tensor -from typing import NamedTuple, Optional, Tuple - -class SpeciesEnergies(NamedTuple): - species: Tensor - energies: Tensor - -class TorchANIEnergyShifter(torch.nn.Module): - - from torchani.nn import SpeciesConverter # https://github.com/openmm/NNPOps/issues/44 - from torchani.utils import EnergyShifter # https://github.com/openmm/NNPOps/issues/44 - - def __init__(self, converter: SpeciesConverter, shifter: EnergyShifter, atomicNumbers: Tensor) -> None: - - super().__init__() - - # Convert atomic numbers to a list of species - species = converter((atomicNumbers, torch.empty(0))).species - - # Compute atomic self energies - self.register_buffer('self_energies', shifter.sae(species)) - - def forward(self, species_energies: Tuple[Tensor, Tensor], - cell: Optional[Tensor] = None, - pbc: Optional[Tensor] = None) -> SpeciesEnergies: - - species, energies = species_energies - - return SpeciesEnergies(species, energies + self.self_energies) \ No newline at end of file diff --git a/src/pytorch/OptimizedTorchANI.py b/src/pytorch/OptimizedTorchANI.py deleted file mode 100644 index 96819c21..00000000 --- a/src/pytorch/OptimizedTorchANI.py +++ /dev/null @@ -1,54 +0,0 @@ -# -# Copyright (c) 2020-2021 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import torch -from torch import Tensor -from typing import Optional, Tuple - -from NNPOps.BatchedNN import TorchANIBatchedNN -from NNPOps.EnergyShifter import TorchANIEnergyShifter, SpeciesEnergies -from NNPOps.SpeciesConverter import TorchANISpeciesConverter -from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions - -class OptimizedTorchANI(torch.nn.Module): - - def __init__(self, model, atomicNumbers: Tensor) -> None: - - super().__init__() - - # Optimize the components of an ANI model - self.species_converter = TorchANISpeciesConverter(model.species_converter, atomicNumbers) - self.aev_computer = TorchANISymmetryFunctions(model.species_converter, model.aev_computer, atomicNumbers) - self.neural_networks = TorchANIBatchedNN(model.species_converter, model.neural_networks, atomicNumbers) - self.energy_shifter = TorchANIEnergyShifter(model.species_converter, model.energy_shifter, atomicNumbers) - - def forward(self, species_coordinates: Tuple[Tensor, Tensor], - cell: Optional[Tensor] = None, - pbc: Optional[Tensor] = None) -> SpeciesEnergies: - - species_coordinates = self.species_converter(species_coordinates) - species_aevs = self.aev_computer(species_coordinates, cell, pbc) - species_energies = self.neural_networks(species_aevs) - species_energies = self.energy_shifter(species_energies) - - return species_energies diff --git a/src/pytorch/SpeciesConverter.py b/src/pytorch/SpeciesConverter.py deleted file mode 100644 index 0bb6990d..00000000 --- a/src/pytorch/SpeciesConverter.py +++ /dev/null @@ -1,44 +0,0 @@ -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import torch -from torch import Tensor -from typing import NamedTuple, Optional, Tuple - -class SpeciesCoordinates(NamedTuple): - species: Tensor - coordinates: Tensor - -class TorchANISpeciesConverter(torch.nn.Module): - - from torchani.nn import SpeciesConverter - - def __init__(self, converter: SpeciesConverter, atomicNumbers: Tensor) -> None: - - super().__init__() - - # Convert atomic numbers to a list of species - species = converter((atomicNumbers, torch.empty(0))).species - self.register_buffer('species', species) - - self.conv_tensor = converter.conv_tensor # Just to make TorchScript happy :) - - def forward(self, species_coordinates: Tuple[Tensor, Tensor], - cell: Optional[Tensor] = None, - pbc: Optional[Tensor] = None) -> Tuple[Tensor, Tensor]: - - _, coordinates = species_coordinates - - return SpeciesCoordinates(self.species, coordinates) diff --git a/src/pytorch/SymmetryFunctions.py b/src/pytorch/SymmetryFunctions.py index 99dd78ed..ffe98245 100644 --- a/src/pytorch/SymmetryFunctions.py +++ b/src/pytorch/SymmetryFunctions.py @@ -1,6 +1,6 @@ # -# Copyright (c) 2020 Acellera -# Authors: Raimondas Galvelis +# Copyright (c) 2020 Acellera, 2025 Stanford University and the Authors +# Authors: Raimondas Galvelis, Evan Pretti # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to deal @@ -21,103 +21,67 @@ # SOFTWARE. # -from typing import List, Optional, Tuple import torch from torch import Tensor -Holder = torch.classes.NNPOpsANISymmetryFunctions.Holder -operation = torch.ops.NNPOpsANISymmetryFunctions.operation - -class TorchANISymmetryFunctions(torch.nn.Module): - """Optimized TorchANI symmetry functions - - Optimized drop-in replacement for torchani.AEVComputer (https://aiqm.github.io/torchani/api.html?highlight=speciesaev#torchani.AEVComputer) - - Example:: - - >>> import mdtraj - >>> import torch - >>> import torchani - - >>> from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions - - >>> device = torch.device('cuda') - - # Load a molecule - >>> molecule = mdtraj.load('molecule.mol2') - >>> species = torch.tensor([[atom.element.atomic_number for atom in molecule.top.atoms]], device=device) - >>> positions = torch.tensor(molecule.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - # Construct ANI-2x and replace its native featurizer with NNPOps implementation - >>> nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - >>> nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, species) - - # Compute energy - >>> energy = nnp((species, positions)).energies - >>> energy.backward() - >>> forces = -positions.grad.clone() - - >>> print(energy, forces) +class ANISymmetryFunctions(torch.nn.Module): + """ + PyTorch module for optimized ANI symmetry functions. """ - from torchani import AEVComputer # https://github.com/openmm/NNPOps/pull/38 - from torchani import SpeciesConverter # https://github.com/openmm/NNPOps/pull/38 + Holder = torch.classes.NNPOpsANISymmetryFunctions.Holder + operation = torch.ops.NNPOpsANISymmetryFunctions.operation - def __init__(self, converter: SpeciesConverter, symmFunc: AEVComputer, atomicNumbers: Tensor) -> None: + def __init__(self, numSpecies: int, Rcr: float, Rca: float, + EtaR: list[float], ShfR: list[float], EtaA: list[float], + Zeta: list[float], ShfA: list[float], ShfZ: list[float], + atomSpecies: list[int]) -> None: """ - Arguments: - converter: an instance of torchani.nn.SpeciesConverter (https://aiqm.github.io/torchani/api.html#torchani.SpeciesConverter) - symmFunc: an instance of torchani.AEVComputer (https://aiqm.github.io/torchani/api.html#torchani.AEVComputer) - atomicNumbers: a tesnor of atomic numbers, e.g. [[6, 1, ,1 ,1, 1]] + Create an `ANISymmetryFunctions` instance. + + Parameters + ---------- + numSpecies : int + The number of species. + Rcr : float + The cutoff distance for the radial symmetry functions. + Rca : float + The cutoff distance for the angular symmetry functions. + EtaR : list[float] + The Gaussian scale parameters for the radial symmetry functions. + ShfR : list[float] + The Gaussian shift parameters for the radial symmetry functions. + EtaA : list[float] + The Gaussian scale parameters for the angular symmetry functions. + Zeta : list[float] + The exponents for the angular symmetry functions. + ShfA : list[float] + The Gaussian shift parameters for the angular symmetry functions. + ShfZ : list[float] + The shift angles for the angular symmetry functions. + atomSpecies: list[int] + The species indices for each of the atoms. """ - super().__init__() - - self.num_species = symmFunc.num_species - Rcr = symmFunc.Rcr - Rca = symmFunc.Rca - EtaR = symmFunc.EtaR[:, 0].tolist() - ShfR = symmFunc.ShfR[0, :].tolist() - EtaA = symmFunc.EtaA[:, 0, 0, 0].tolist() - Zeta = symmFunc.Zeta[0, :, 0, 0].tolist() - ShfA = symmFunc.ShfA[0, 0, :, 0].tolist() - ShfZ = symmFunc.ShfZ[0, 0, 0, :].tolist() - - # Convert atomic numbers to species - species = converter((atomicNumbers, torch.empty(0))).species[0].tolist() - - # Create a holder - self.holder = Holder(self.num_species, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, species) - - self.triu_index = torch.tensor([0]) # A dummy variable to make TorchScript happy ;) - def forward(self, species_positions: Tuple[Tensor, Tensor], - cell: Optional[Tensor] = None, - pbc: Optional[Tensor] = None) -> Tuple[Tensor, Tensor]: - """Compute the atomic environment vectors - - The signature of the method is identical to torchani.AEVComputer.forward (https://aiqm.github.io/torchani/api.html?highlight=speciesaev#torchani.AEVComputer.forward) - - Arguments: - species_positions: atomic species and positions - cell: unitcell vectors - pbc: periodic boundary conditions + super().__init__() - Returns: - SpeciesAEV: atomic species and environment vectors + self.holder = ANISymmetryFunctions.Holder(numSpecies, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, atomSpecies) + def forward(self, positions: Tensor, cell: Tensor | None = None) -> list[Tensor]: + """ + Evaluate the ANI symmetry functions. + + Parameters + ---------- + positions : Tensor + Atomic positions. + cell : Tensor, optional + Box vectors for periodic boundary conditions, if provided. + + Returns + ------- + [Tensor, Tensor] + Values of the radial and angular symmetry functions for each atom. """ - species, positions = species_positions - if species.shape[0] != 1: - raise ValueError('Batched computation of molecules is not supported') - if cell is not None: - if pbc is None: - raise ValueError('"pbc" has to be defined') - else: - pbc_: List[bool] = pbc.tolist() # Explicit type casting for TorchScript - if pbc_ != [True, True, True]: - raise ValueError('Only fully periodic systems are supported, i.e. pbc = [True, True, True]') - - radial, angular = operation(self.holder, positions[0], cell) - features = torch.cat((radial, angular), dim=1).unsqueeze(0) - return species, features + return ANISymmetryFunctions.operation(self.holder, positions, cell) diff --git a/src/pytorch/TestBatchedNN.py b/src/pytorch/TestBatchedNN.py deleted file mode 100644 index bf0e4c64..00000000 --- a/src/pytorch/TestBatchedNN.py +++ /dev/null @@ -1,123 +0,0 @@ -# -# Copyright (c) 2020 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import mdtraj -import os -import pytest -import tempfile -import torch -import torchani - -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - -def test_import(): - import NNPOps - import NNPOps.BatchedNN - -class DeterministicTorch: - def __enter__(self): - if torch.are_deterministic_algorithms_enabled(): - self._already_enabled = True - return - self._already_enabled = False - torch.use_deterministic_algorithms(True) - - def __exit__(self, type, value, traceback): - if not self._already_enabled: - torch.use_deterministic_algorithms(False) - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_compare_with_native(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - with DeterministicTorch(): - from NNPOps.BatchedNN import TorchANIBatchedNN - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp.neural_networks = TorchANIBatchedNN(nnp.species_converter, nnp.neural_networks, atomicNumbers).to(device) - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - if molFile == '3o99': - assert grad_error < 0.025 # Some numerical instability - else: - assert grad_error < 5e-3 - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_model_serialization(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.BatchedNN import TorchANIBatchedNN - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz, dtype=torch.float32, requires_grad=True, device=device) - - nnp_ref = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp_ref.neural_networks = TorchANIBatchedNN(nnp_ref.species_converter, nnp_ref.neural_networks, atomicNumbers).to(device) - - energy_ref = nnp_ref((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - with tempfile.NamedTemporaryFile() as fd: - - torch.jit.script(nnp_ref).save(fd.name) - nnp = torch.jit.load(fd.name) - - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - if molFile == '3o99': - assert grad_error < 0.05 # Some numerical instability - else: - assert grad_error < 5e-3 diff --git a/src/pytorch/TestCFConv.py b/src/pytorch/TestCFConv.py index fbbe1863..d658e363 100644 --- a/src/pytorch/TestCFConv.py +++ b/src/pytorch/TestCFConv.py @@ -26,8 +26,6 @@ import tempfile import torch -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - def getCFConv(numFilters, device): from NNPOps.CFConvNeighbors import CFConvNeighbors diff --git a/src/pytorch/TestCFConvNeighbors.py b/src/pytorch/TestCFConvNeighbors.py index 27d08e83..3092a53d 100644 --- a/src/pytorch/TestCFConvNeighbors.py +++ b/src/pytorch/TestCFConvNeighbors.py @@ -26,8 +26,6 @@ import tempfile import torch -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - def test_import(): import NNPOps import NNPOps.CFConvNeighbors diff --git a/src/pytorch/TestEnergyShifter.py b/src/pytorch/TestEnergyShifter.py deleted file mode 100644 index 77e28a07..00000000 --- a/src/pytorch/TestEnergyShifter.py +++ /dev/null @@ -1,105 +0,0 @@ -# -# Copyright (c) 2020-2021 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import mdtraj -import os -import pytest -import tempfile -import torch -import torchani - -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - -def test_import(): - import NNPOps - import NNPOps.EnergyShifter - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_compare_with_native(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.EnergyShifter import TorchANIEnergyShifter - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp.energy_shifter = TorchANIEnergyShifter(nnp.species_converter, nnp.energy_shifter, atomicNumbers).to(device) - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_model_serialization(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.EnergyShifter import TorchANIEnergyShifter - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp_ref = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp_ref.energy_shifter = TorchANIEnergyShifter(nnp_ref.species_converter, nnp_ref.energy_shifter, atomicNumbers).to(device) - - energy_ref = nnp_ref((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - with tempfile.NamedTemporaryFile() as fd: - - torch.jit.script(nnp_ref).save(fd.name) - nnp = torch.jit.load(fd.name) - - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 \ No newline at end of file diff --git a/src/pytorch/TestOptimizedTorchANI.py b/src/pytorch/TestOptimizedTorchANI.py deleted file mode 100644 index 5b1c2545..00000000 --- a/src/pytorch/TestOptimizedTorchANI.py +++ /dev/null @@ -1,138 +0,0 @@ -# -# Copyright (c) 2020-2021 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import mdtraj -import os -import pytest -import tempfile -import torch -import torchani - -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_compare_with_native(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps import OptimizedTorchANI - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp = OptimizedTorchANI(nnp, atomicNumbers).to(device) - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - if molFile == '3o99': - assert grad_error < 7e-3 - else: - assert grad_error < 5e-3 - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -def test_compare_waterbox_pbc_with_native(deviceString): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps import OptimizedTorchANI - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, 'water.pdb')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - cell = mol.unitcell_vectors[0] - cell = torch.tensor(cell, dtype=torch.float32, device=device)*10.0 - pbc = torch.tensor([True, True, True], dtype=torch.bool, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp = OptimizedTorchANI(nnp, atomicNumbers).to(device) - energy = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 8e-3 - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_model_serialization(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps import OptimizedTorchANI - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp_ref = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp_ref = OptimizedTorchANI(nnp_ref, atomicNumbers).to(device) - - energy_ref = nnp_ref((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - with tempfile.NamedTemporaryFile() as fd: - - torch.jit.script(nnp_ref).save(fd.name) - nnp = torch.jit.load(fd.name) - - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 \ No newline at end of file diff --git a/src/pytorch/TestSpeciesConverter.py b/src/pytorch/TestSpeciesConverter.py deleted file mode 100644 index da83ce22..00000000 --- a/src/pytorch/TestSpeciesConverter.py +++ /dev/null @@ -1,105 +0,0 @@ -# -# Copyright (c) 2020-2021 Acellera -# Authors: Raimondas Galvelis -# -# Permission is hereby granted, free of charge, to any person obtaining a copy -# of this software and associated documentation files (the "Software"), to deal -# in the Software without restriction, including without limitation the rights -# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell -# copies of the Software, and to permit persons to whom the Software is -# furnished to do so, subject to the following conditions: -# -# The above copyright notice and this permission notice shall be included in all -# copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, -# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE -# SOFTWARE. -# - -import mdtraj -import os -import pytest -import tempfile -import torch -import torchani - -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') - -def test_import(): - import NNPOps - import NNPOps.SpeciesConverter - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_compare_with_native(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.SpeciesConverter import TorchANISpeciesConverter - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp.species_converter = TorchANISpeciesConverter(nnp.species_converter, atomicNumbers).to(device) - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_model_serialization(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.SpeciesConverter import TorchANISpeciesConverter - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp_ref = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp_ref.species_converter = TorchANISpeciesConverter(nnp_ref.species_converter, atomicNumbers).to(device) - - energy_ref = nnp_ref((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - with tempfile.NamedTemporaryFile() as fd: - - torch.jit.script(nnp_ref).save(fd.name) - nnp = torch.jit.load(fd.name) - - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 \ No newline at end of file diff --git a/src/pytorch/TestSymmetryFunctions.py b/src/pytorch/TestSymmetryFunctions.py index eae7c286..60364cd3 100644 --- a/src/pytorch/TestSymmetryFunctions.py +++ b/src/pytorch/TestSymmetryFunctions.py @@ -1,6 +1,6 @@ # -# Copyright (c) 2020 Acellera -# Authors: Raimondas Galvelis +# Copyright (c) 2020 Acellera, 2025 Stanford University and the Authors +# Authors: Raimondas Galvelis, Evan Pretti # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to deal @@ -21,159 +21,103 @@ # SOFTWARE. # -import mdtraj import os import pytest import tempfile import torch -import torchani -molecules = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'molecules') +test_data_path = os.path.join(os.path.dirname(os.path.abspath(__file__)), 'test_data') + +VALUE_TOL = 1e-5 +GRADIENT_TOL = 1e-4 def test_import(): import NNPOps import NNPOps.SymmetryFunctions @pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) -def test_compare_with_native(deviceString, molFile): - - if deviceString == 'cuda' and not torch.cuda.is_available(): - pytest.skip('CUDA is not available') - - from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions - - device = torch.device(deviceString) - - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, atomicNumbers) - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() - - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - if molFile == '3o99': - assert grad_error < 7e-3 - else: - assert grad_error < 5e-3 - - -@pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -def test_compare_waterbox_pbc_with_native(deviceString): +@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99', 'water']) +def test_compare_with_reference(deviceString, molFile): if deviceString == 'cuda' and not torch.cuda.is_available(): pytest.skip('CUDA is not available') - from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions + from NNPOps.SymmetryFunctions import ANISymmetryFunctions device = torch.device(deviceString) - mol = mdtraj.load(os.path.join(molecules, 'water.pdb')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - cell = mol.unitcell_vectors[0] - cell = torch.tensor(cell, dtype=torch.float32, device=device)*10.0 - pbc = torch.tensor([True, True, True], dtype=torch.bool, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - energy_ref = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() - - nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, atomicNumbers) - energy = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() + test_case = torch.load(os.path.join(test_data_path, f'{molFile}.pt')) + positions = test_case['positions'].to(device) + positions.requires_grad = True + cell = test_case['cell'] + if cell is not None: + cell = cell.to(device) - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) + expected = test_case['output'].to(device) + actual = torch.concat(ANISymmetryFunctions(**test_case['parameters'])(positions, cell), dim=1) + total = torch.sum(actual) + total.backward() - assert energy_error < 5e-7 - assert grad_error < 7.5e-3 + assert torch.allclose(actual, expected, rtol=VALUE_TOL, atol=VALUE_TOL) + assert torch.allclose(positions.grad, test_case['grad'].to(device), rtol=GRADIENT_TOL, atol=GRADIENT_TOL) @pytest.mark.parametrize('deviceString', ['cpu', 'cuda']) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) +@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99', 'water']) def test_model_serialization(deviceString, molFile): if deviceString == 'cuda' and not torch.cuda.is_available(): pytest.skip('CUDA is not available') - from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions + from NNPOps.SymmetryFunctions import ANISymmetryFunctions device = torch.device(deviceString) - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) + test_case = torch.load(os.path.join(test_data_path, f'{molFile}.pt')) + positions = test_case['positions'].to(device) + positions.requires_grad = True + cell = test_case['cell'] + if cell is not None: + cell = cell.to(device) - nnp_ref = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp_ref.aev_computer = TorchANISymmetryFunctions(nnp_ref.species_converter, nnp_ref.aev_computer, atomicNumbers) - - energy_ref = nnp_ref((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() + expected = test_case['output'].to(device) with tempfile.NamedTemporaryFile() as fd: - torch.jit.script(nnp_ref).save(fd.name) - nnp = torch.jit.load(fd.name) - - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() + torch.jit.script(ANISymmetryFunctions(**test_case['parameters'])).save(fd.name) + actual = torch.concat(torch.jit.load(fd.name)(positions, cell), dim=1) - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) + total = torch.sum(actual) + total.backward() - assert energy_error < 5e-7 - assert grad_error < 5e-3 + assert torch.allclose(actual, expected, rtol=VALUE_TOL, atol=VALUE_TOL) + assert torch.allclose(positions.grad, test_case['grad'].to(device), rtol=GRADIENT_TOL, atol=GRADIENT_TOL) -@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99']) +@pytest.mark.parametrize('molFile', ['1hvj', '1hvk', '2iuz', '3hkw', '3hky', '3lka', '3o99', 'water']) def test_non_default_stream(molFile): if not torch.cuda.is_available(): pytest.skip('CUDA is not available') - from NNPOps.SymmetryFunctions import TorchANISymmetryFunctions + from NNPOps.SymmetryFunctions import ANISymmetryFunctions device = torch.device('cuda') - mol = mdtraj.load(os.path.join(molecules, f'{molFile}_ligand.mol2')) - atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device) - atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device) - - nnp = torchani.models.ANI2x(periodic_table_index=True).to(device) - nnp.aev_computer = TorchANISymmetryFunctions(nnp.species_converter, nnp.aev_computer, atomicNumbers) - - energy_ref = nnp((atomicNumbers, atomicPositions)).energies - energy_ref.backward() - grad_ref = atomicPositions.grad.clone() + test_case = torch.load(os.path.join(test_data_path, f'{molFile}.pt')) + positions = test_case['positions'].to(device) + positions.requires_grad = True + cell = test_case['cell'] + if cell is not None: + cell = cell.to(device) + expected = test_case['output'].to(device) + module = ANISymmetryFunctions(**test_case['parameters']) stream = torch.cuda.Stream() stream.wait_stream(torch.cuda.current_stream()) with torch.cuda.stream(stream): - energy = nnp((atomicNumbers, atomicPositions)).energies - atomicPositions.grad.zero_() - energy.backward() - grad = atomicPositions.grad.clone() + actual = torch.concat(module(positions, cell), dim=1) + total = torch.sum(actual) + total.backward() torch.cuda.current_stream().wait_stream(stream) - energy_error = torch.abs((energy - energy_ref)/energy_ref) - grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref)) - - assert energy_error < 5e-7 - assert grad_error < 5e-3 \ No newline at end of file + assert torch.allclose(actual, expected, rtol=5e-5) + assert torch.allclose(positions.grad, test_case['grad'].to(device), rtol=GRADIENT_TOL, atol=GRADIENT_TOL) diff --git a/src/pytorch/__init__.py b/src/pytorch/__init__.py index 5e06bd5b..430fec2e 100644 --- a/src/pytorch/__init__.py +++ b/src/pytorch/__init__.py @@ -12,6 +12,3 @@ pass torch.ops.load_library(os.path.join(os.path.dirname(__file__), 'libNNPOpsPyTorch.so')) - - -from NNPOps.OptimizedTorchANI import OptimizedTorchANI diff --git a/src/pytorch/neighbors/getNeighborPairs.py b/src/pytorch/neighbors/getNeighborPairs.py index 12a4b03c..e84341a5 100644 --- a/src/pytorch/neighbors/getNeighborPairs.py +++ b/src/pytorch/neighbors/getNeighborPairs.py @@ -141,7 +141,8 @@ def getNeighborPairs( if box_vectors is None: box_vectors = empty((0, 0), device=positions.device, dtype=positions.dtype) + # Convert max_num_pairs to a Python int in case it is a NumPy integer. neighbors, deltas, distances, number_found_pairs = ops.neighbors.getNeighborPairs( - positions, cutoff, max_num_pairs, box_vectors, check_errors + positions, cutoff, int(max_num_pairs), box_vectors, check_errors ) return neighbors, deltas, distances, number_found_pairs diff --git a/src/pytorch/test_data/1hvj.pt b/src/pytorch/test_data/1hvj.pt new file mode 100644 index 0000000000000000000000000000000000000000..6e8ff2df32265b7190a04d02109543a1e4547cd5 GIT binary patch literal 469126 zcmeFa30zHI+wkA4d5+RN&voW=_Fls|M<`7wO(;Ve5S2oPQYj^=Xpl-XLW(4$R8o{A zAt4l*5|Xh@Z@=Nb-}iprXLvu)|Ni{%$9=cXXP>jrT5GTCy1wgL>zuvz+H22q5Ec;- z5EmEtzk-Z_iU2im!z$|)%fgpgg{%&mJwriY;lB;hLXn{YCZ3WLhlea%w``4HxZk?4 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e87c23ed7ee7379eface3ef93b0d537c4e2730b1 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 15 Jan 2026 15:26:00 -0800 Subject: [PATCH 02/16] Fix for CUDA 11 change to cudaPointerGetAttributes behavior --- src/ani/CudaANISymmetryFunctions.cu | 12 ++++++------ src/schnet/CudaCFConv.cu | 8 ++++---- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/src/ani/CudaANISymmetryFunctions.cu b/src/ani/CudaANISymmetryFunctions.cu index b5e0afb0..ffcb75b8 100644 --- a/src/ani/CudaANISymmetryFunctions.cu +++ b/src/ani/CudaANISymmetryFunctions.cu @@ -313,7 +313,7 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, float* angularPtr; cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, radial); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { radialOnDevice = false; radialPtr = radialValues; } @@ -322,7 +322,7 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, radialPtr = (float*) attrib.devicePointer; } result = cudaPointerGetAttributes(&attrib, angular); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { angularOnDevice = false; angularPtr = angularValues; } @@ -340,7 +340,7 @@ void CudaANISymmetryFunctions::computeSymmetryFunctions(const float* positions, // efficient way of doing that. result = cudaPointerGetAttributes(&attrib, periodicBoxVectors); - if (result != cudaSuccess || attrib.hostPointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.hostPointer == 0) { CHECK_RESULT(cudaMemcpy(this->periodicBoxVectors, periodicBoxVectors, 9*sizeof(float), cudaMemcpyDefault)); hostBoxVectors = this->periodicBoxVectors; } @@ -609,21 +609,21 @@ void CudaANISymmetryFunctions::backprop(const float* radialDeriv, const float* a float* posPtr; cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, radialDeriv); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { CHECK_RESULT(cudaMemcpyAsync(radialValues, radialDeriv, numAtoms*numSpecies*numRadial*sizeof(float), cudaMemcpyDefault, stream)); radialPtr = radialValues; } else radialPtr = (float*) attrib.devicePointer; result = cudaPointerGetAttributes(&attrib, angularDeriv); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { CHECK_RESULT(cudaMemcpyAsync(angularValues, angularDeriv, numAtoms*(numSpecies*(numSpecies+1))*numAngular*sizeof(float)/2, cudaMemcpyDefault, stream)); angularPtr = angularValues; } else angularPtr = (float*) attrib.devicePointer; result = cudaPointerGetAttributes(&attrib, positionDeriv); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { posOnDevice = false; posPtr = positionDerivValues; } diff --git a/src/schnet/CudaCFConv.cu b/src/schnet/CudaCFConv.cu index 3bf0e28c..45b62992 100644 --- a/src/schnet/CudaCFConv.cu +++ b/src/schnet/CudaCFConv.cu @@ -134,7 +134,7 @@ void CudaCFConvNeighbors::build(const float* positions, const float* periodicBox cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, positions); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { CHECK_RESULT(cudaMemcpyAsync(this->positions, positions, 3*getNumAtoms()*sizeof(float), cudaMemcpyDefault)); devicePositions = this->positions; } @@ -147,7 +147,7 @@ void CudaCFConvNeighbors::build(const float* positions, const float* periodicBox const float* hostBoxVectors; if (getPeriodic()) { result = cudaPointerGetAttributes(&attrib, periodicBoxVectors); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { CHECK_RESULT(cudaMemcpyAsync(this->periodicBoxVectors, periodicBoxVectors, 9*sizeof(float), cudaMemcpyDefault)); hostBoxVectors = periodicBoxVectors; deviceBoxVectors = this->periodicBoxVectors; @@ -239,7 +239,7 @@ CudaCFConv::~CudaCFConv() { float* CudaCFConv::ensureOnDevice(float* arg, float*& deviceMemory, int size) { cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, arg); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { if (deviceMemory == 0) CHECK_RESULT(cudaMallocManaged(&deviceMemory, size)); CHECK_RESULT(cudaMemcpyAsync(deviceMemory, arg, size, cudaMemcpyDefault)); @@ -251,7 +251,7 @@ float* CudaCFConv::ensureOnDevice(float* arg, float*& deviceMemory, int size) { const float* CudaCFConv::ensureOnDevice(const float* arg, float*& deviceMemory, int size) { cudaPointerAttributes attrib; cudaError_t result = cudaPointerGetAttributes(&attrib, arg); - if (result != cudaSuccess || attrib.devicePointer == 0) { + if (result != cudaSuccess || attrib.type != cudaMemoryTypeDevice || attrib.devicePointer == 0) { if (deviceMemory == 0) CHECK_RESULT(cudaMallocManaged(&deviceMemory, size)); CHECK_RESULT(cudaMemcpyAsync(deviceMemory, arg, size, cudaMemcpyDefault)); From bc9280884d3cb4ba1db032c6c27fd1a02d5faff6 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 15 Jan 2026 15:57:18 -0800 Subject: [PATCH 03/16] Try to update installation environment and CI --- .github/workflows/ci.yml | 23 +++++++---------------- README.md | 16 ++++------------ environment.yml | 13 +++++-------- 3 files changed, 16 insertions(+), 36 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 50d797e9..46d1c50a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -22,25 +22,19 @@ jobs: matrix: include: - # Oldest supported versions + # Oldest supported versions (with CUDA) - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" - gcc: "10.3.*" - nvcc: "11.8" python: "3.10.*" - torchani: "2.2.*" pytorch: "2.0.*" # Latest supported versions (with CUDA) - - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) + - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) enable_cuda: true - cuda: "12.6.0" - gcc: "10.3.*" - nvcc: "12.*" + cuda: "12.9.1" python: "3.13.*" - torchani: "2.2.*" - pytorch: "2.5.*" + pytorch: "2.9.*" steps: - name: Check out @@ -50,7 +44,7 @@ jobs: uses: jlumbroso/free-disk-space@main - name: Install CUDA Toolkit - uses: Jimver/cuda-toolkit@v0.2.21 + uses: Jimver/cuda-toolkit@v0.2.30 with: cuda: ${{ matrix.cuda }} linux-local-args: '["--toolkit", "--override"]' @@ -67,9 +61,7 @@ jobs: - name: Prepare dependencies run: | - sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ - -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ - -e "/python/c\ - python ${{ matrix.python }}" \ + sed -i -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ environment.yml @@ -80,7 +72,7 @@ jobs: run: mamba env create -n nnpops -f environment.yml env: # Needed to install pytorch-gpu on a machine without a GPU - CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }} + CONDA_OVERRIDE_CUDA: ${{ matrix.cuda }} - name: List conda environment run: | @@ -93,7 +85,6 @@ jobs: mkdir build && cd build cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ - -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX make install diff --git a/README.md b/README.md index db9f36d6..fec15f2e 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,7 @@ not model parameters. ## Installation -### Install with Conda +### Install with `conda` A [conda](https://docs.conda.io/) package can be installed from the [conda-forge channel](https://anaconda.org/conda-forge/nnpops): ```bash @@ -38,8 +38,7 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond #### Prerequisites -- *CUDA Toolkit* (https://developer.nvidia.com/cuda-downloads) -- *Miniconda* (https://docs.conda.io/en/latest/miniconda.html#linux-installers) +- `conda` (*e.g.*, from [Miniconda](https://docs.conda.io/en/latest/miniconda.html)) #### Build & install @@ -48,12 +47,7 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond $ git clone https://github.com/openmm/NNPOps.git ``` -- Set `CUDA_HOME` -```bash -$ export CUDA_HOME=/usr/local/cuda-11.2 -``` - -- Crate and activate a *Conda* environment +- Create and activate a `conda` environment ```bash $ cd NNPOps $ conda env create -n nnpops -f environment.yml @@ -63,9 +57,7 @@ $ conda activate nnpops - Configure, build, and install ```bash $ mkdir build && cd build -$ cmake .. \ - -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ - -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX +$ cmake .. -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX $ make install ``` diff --git a/environment.yml b/environment.yml index b22fdd16..19f6c061 100644 --- a/environment.yml +++ b/environment.yml @@ -1,13 +1,10 @@ channels: - conda-forge dependencies: - - cmake >=3.20 - - gxx_linux-64 10.3.* + - cmake + - cuda-toolkit + - gxx - make - - mdtraj - - torchani 2.2.* - pytest - - python 3.10.* - - pytorch-gpu 2.0.* - - sysroot_linux-64 2.17 - + - python + - pytorch-gpu From f857c4ca9620d94f7bf768f0e35b82992b08987d Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 15 Jan 2026 16:19:52 -0800 Subject: [PATCH 04/16] CI debugging --- .github/workflows/ci.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 46d1c50a..99f2270e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -63,6 +63,7 @@ jobs: run: | sed -i -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ + -e "/cuda-toolkit/d" environment.yml - name: Show dependency file From bbaebc2533167c7203a0fe240add3bf8bfb78bd8 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Thu, 15 Jan 2026 16:36:06 -0800 Subject: [PATCH 05/16] Debugging --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 99f2270e..369e3b28 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -63,7 +63,7 @@ jobs: run: | sed -i -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ - -e "/cuda-toolkit/d" + -e "/cuda-toolkit/d" \ environment.yml - name: Show dependency file From 1312397eb51eec6171638ac7de50d3f00dec1e32 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 09:43:33 -0800 Subject: [PATCH 06/16] Give up and start over --- .github/workflows/ci.yml | 24 ++++++++++++++++-------- README.md | 16 ++++++++++++---- environment.yml | 13 ++++++++----- 3 files changed, 36 insertions(+), 17 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 369e3b28..50d797e9 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -22,19 +22,25 @@ jobs: matrix: include: - # Oldest supported versions (with CUDA) + # Oldest supported versions - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" + gcc: "10.3.*" + nvcc: "11.8" python: "3.10.*" + torchani: "2.2.*" pytorch: "2.0.*" # Latest supported versions (with CUDA) - - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) + - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) enable_cuda: true - cuda: "12.9.1" + cuda: "12.6.0" + gcc: "10.3.*" + nvcc: "12.*" python: "3.13.*" - pytorch: "2.9.*" + torchani: "2.2.*" + pytorch: "2.5.*" steps: - name: Check out @@ -44,7 +50,7 @@ jobs: uses: jlumbroso/free-disk-space@main - name: Install CUDA Toolkit - uses: Jimver/cuda-toolkit@v0.2.30 + uses: Jimver/cuda-toolkit@v0.2.21 with: cuda: ${{ matrix.cuda }} linux-local-args: '["--toolkit", "--override"]' @@ -61,9 +67,10 @@ jobs: - name: Prepare dependencies run: | - sed -i -e "/python/c\ - python ${{ matrix.python }}" \ + sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ + -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ + -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ - -e "/cuda-toolkit/d" \ environment.yml - name: Show dependency file @@ -73,7 +80,7 @@ jobs: run: mamba env create -n nnpops -f environment.yml env: # Needed to install pytorch-gpu on a machine without a GPU - CONDA_OVERRIDE_CUDA: ${{ matrix.cuda }} + CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }} - name: List conda environment run: | @@ -86,6 +93,7 @@ jobs: mkdir build && cd build cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ + -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX make install diff --git a/README.md b/README.md index fec15f2e..45152f85 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,7 @@ not model parameters. ## Installation -### Install with `conda` +### Install with Conda A [conda](https://docs.conda.io/) package can be installed from the [conda-forge channel](https://anaconda.org/conda-forge/nnpops): ```bash @@ -38,7 +38,8 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond #### Prerequisites -- `conda` (*e.g.*, from [Miniconda](https://docs.conda.io/en/latest/miniconda.html)) +- *CUDA Toolkit* (https://developer.nvidia.com/cuda-downloads) +- *Miniconda* (https://docs.conda.io/en/latest/miniconda.html#linux-installers) #### Build & install @@ -47,7 +48,12 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond $ git clone https://github.com/openmm/NNPOps.git ``` -- Create and activate a `conda` environment +- Set `CUDA_HOME` +```bash +$ export CUDA_HOME=/usr/local/cuda-11.2 +``` + +- Create and activate a *Conda* environment ```bash $ cd NNPOps $ conda env create -n nnpops -f environment.yml @@ -57,7 +63,9 @@ $ conda activate nnpops - Configure, build, and install ```bash $ mkdir build && cd build -$ cmake .. -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX +$ cmake .. \ + -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ + -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX $ make install ``` diff --git a/environment.yml b/environment.yml index 19f6c061..b22fdd16 100644 --- a/environment.yml +++ b/environment.yml @@ -1,10 +1,13 @@ channels: - conda-forge dependencies: - - cmake - - cuda-toolkit - - gxx + - cmake >=3.20 + - gxx_linux-64 10.3.* - make + - mdtraj + - torchani 2.2.* - pytest - - python - - pytorch-gpu + - python 3.10.* + - pytorch-gpu 2.0.* + - sysroot_linux-64 2.17 + From 97d69a76a660856ad0a1fe10813d12edefe0f789 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 10:28:36 -0800 Subject: [PATCH 07/16] Debugging --- .github/workflows/ci.yml | 21 ++++++++++++--------- environment.yml | 10 +++------- src/pytorch/SymmetryFunctions.py | 3 ++- 3 files changed, 17 insertions(+), 17 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 50d797e9..9023f830 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -27,21 +27,25 @@ jobs: enable_cuda: true cuda: "11.8.0" gcc: "10.3.*" - nvcc: "11.8" python: "3.10.*" - torchani: "2.2.*" pytorch: "2.0.*" # Latest supported versions (with CUDA) - - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) + - name: Linux (CUDA 12.6, Python 3.13, PyTorch 2.5) enable_cuda: true cuda: "12.6.0" gcc: "10.3.*" - nvcc: "12.*" python: "3.13.*" - torchani: "2.2.*" pytorch: "2.5.*" + # Latest supported versions (with CUDA) + - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) + enable_cuda: true + cuda: "12.9.1" + gcc: "14.3.*" + python: "3.13.*" + pytorch: "2.9.*" + steps: - name: Check out uses: actions/checkout@v2 @@ -50,7 +54,7 @@ jobs: uses: jlumbroso/free-disk-space@main - name: Install CUDA Toolkit - uses: Jimver/cuda-toolkit@v0.2.21 + uses: Jimver/cuda-toolkit@v0.2.30 with: cuda: ${{ matrix.cuda }} linux-local-args: '["--toolkit", "--override"]' @@ -67,8 +71,7 @@ jobs: - name: Prepare dependencies run: | - sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ - -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ + sed -i -e "/gxx/c\ - gxx ${{ matrix.gcc }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ environment.yml @@ -80,7 +83,7 @@ jobs: run: mamba env create -n nnpops -f environment.yml env: # Needed to install pytorch-gpu on a machine without a GPU - CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }} + CONDA_OVERRIDE_CUDA: ${{ matrix.cuda }} - name: List conda environment run: | diff --git a/environment.yml b/environment.yml index b22fdd16..f11701b7 100644 --- a/environment.yml +++ b/environment.yml @@ -2,12 +2,8 @@ channels: - conda-forge dependencies: - cmake >=3.20 - - gxx_linux-64 10.3.* + - gxx - make - - mdtraj - - torchani 2.2.* - pytest - - python 3.10.* - - pytorch-gpu 2.0.* - - sysroot_linux-64 2.17 - + - python + - pytorch-gpu diff --git a/src/pytorch/SymmetryFunctions.py b/src/pytorch/SymmetryFunctions.py index ffe98245..f22e5ec8 100644 --- a/src/pytorch/SymmetryFunctions.py +++ b/src/pytorch/SymmetryFunctions.py @@ -23,6 +23,7 @@ import torch from torch import Tensor +from typing import Optional class ANISymmetryFunctions(torch.nn.Module): """ @@ -67,7 +68,7 @@ def __init__(self, numSpecies: int, Rcr: float, Rca: float, self.holder = ANISymmetryFunctions.Holder(numSpecies, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, atomSpecies) - def forward(self, positions: Tensor, cell: Tensor | None = None) -> list[Tensor]: + def forward(self, positions: Tensor, cell: Optional[Tensor] = None) -> list[Tensor]: """ Evaluate the ANI symmetry functions. From fce72c3de2fd3ed41db6c0df4bb6dad40856e710 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 10:43:01 -0800 Subject: [PATCH 08/16] Debugging --- .github/workflows/ci.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9023f830..b9d7381c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -26,6 +26,7 @@ jobs: - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" + cuda_override: "11.8" gcc: "10.3.*" python: "3.10.*" pytorch: "2.0.*" @@ -34,6 +35,7 @@ jobs: - name: Linux (CUDA 12.6, Python 3.13, PyTorch 2.5) enable_cuda: true cuda: "12.6.0" + cuda_override: "12.*" gcc: "10.3.*" python: "3.13.*" pytorch: "2.5.*" @@ -42,6 +44,7 @@ jobs: - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) enable_cuda: true cuda: "12.9.1" + cuda_override: "12.*" gcc: "14.3.*" python: "3.13.*" pytorch: "2.9.*" @@ -83,7 +86,7 @@ jobs: run: mamba env create -n nnpops -f environment.yml env: # Needed to install pytorch-gpu on a machine without a GPU - CONDA_OVERRIDE_CUDA: ${{ matrix.cuda }} + CONDA_OVERRIDE_CUDA: ${{ matrix.cuda_override }} - name: List conda environment run: | From 13f992ab5c89551d86ea882826544659e0db67ab Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 11:06:52 -0800 Subject: [PATCH 09/16] Debugging --- .github/workflows/ci.yml | 15 +++++++-------- environment.yml | 7 ++++--- 2 files changed, 11 insertions(+), 11 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b9d7381c..c27ebca7 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -26,26 +26,25 @@ jobs: - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true cuda: "11.8.0" - cuda_override: "11.8" gcc: "10.3.*" + nvcc: "11.8" python: "3.10.*" pytorch: "2.0.*" - # Latest supported versions (with CUDA) - name: Linux (CUDA 12.6, Python 3.13, PyTorch 2.5) enable_cuda: true cuda: "12.6.0" - cuda_override: "12.*" gcc: "10.3.*" + nvcc: "12.*" python: "3.13.*" pytorch: "2.5.*" # Latest supported versions (with CUDA) - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) enable_cuda: true - cuda: "12.9.1" - cuda_override: "12.*" - gcc: "14.3.*" + cuda: "12.9.0" + gcc: "14.*" + nvcc: "12.*" python: "3.13.*" pytorch: "2.9.*" @@ -74,7 +73,7 @@ jobs: - name: Prepare dependencies run: | - sed -i -e "/gxx/c\ - gxx ${{ matrix.gcc }}" \ + sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ -e "/python/c\ - python ${{ matrix.python }}" \ -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ environment.yml @@ -86,7 +85,7 @@ jobs: run: mamba env create -n nnpops -f environment.yml env: # Needed to install pytorch-gpu on a machine without a GPU - CONDA_OVERRIDE_CUDA: ${{ matrix.cuda_override }} + CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }} - name: List conda environment run: | diff --git a/environment.yml b/environment.yml index f11701b7..ba8da904 100644 --- a/environment.yml +++ b/environment.yml @@ -2,8 +2,9 @@ channels: - conda-forge dependencies: - cmake >=3.20 - - gxx + - gxx_linux-64 14.* - make - pytest - - python - - pytorch-gpu + - python 3.13.* + - pytorch-gpu 2.9.* + - sysroot_linux-64 From fbc2749a523178632715cccb7a4eb05e7b1ea804 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 11:23:38 -0800 Subject: [PATCH 10/16] Debugging --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index c27ebca7..e7b415bc 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -44,7 +44,7 @@ jobs: enable_cuda: true cuda: "12.9.0" gcc: "14.*" - nvcc: "12.*" + nvcc: "12.9" python: "3.13.*" pytorch: "2.9.*" From f5da785adcb612746158ef96354b56666e2b48be Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 11:38:44 -0800 Subject: [PATCH 11/16] Debugging --- .github/workflows/ci.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index e7b415bc..75711817 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -98,6 +98,7 @@ jobs: mkdir build && cd build cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ + -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc \ -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX make install From ee63581a8f39253d2d9f3d4da5fcefbfbb96bb44 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 11:55:30 -0800 Subject: [PATCH 12/16] Debugging --- .github/workflows/ci.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 75711817..093c4653 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -25,6 +25,7 @@ jobs: # Oldest supported versions - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) enable_cuda: true + set_torch_dir: true cuda: "11.8.0" gcc: "10.3.*" nvcc: "11.8" @@ -33,6 +34,7 @@ jobs: - name: Linux (CUDA 12.6, Python 3.13, PyTorch 2.5) enable_cuda: true + set_torch_dir: true cuda: "12.6.0" gcc: "10.3.*" nvcc: "12.*" @@ -42,6 +44,7 @@ jobs: # Latest supported versions (with CUDA) - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) enable_cuda: true + set_torch_dir: false cuda: "12.9.0" gcc: "14.*" nvcc: "12.9" @@ -99,7 +102,7 @@ jobs: cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc \ - -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ + ${{ matrix.set_torch_dir && "-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch" || "" }} \ -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX make install From 6d255727e7ec59f29743aa1bffb67ed2e05ce4b9 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 12:01:13 -0800 Subject: [PATCH 13/16] Debugging --- .github/workflows/ci.yml | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 093c4653..2f2167f8 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -99,10 +99,16 @@ jobs: run: | conda activate nnpops mkdir build && cd build + SET_TORCH_DIR="" + if [ ${{ matrix.set_torch_dir }} ]; then + # For older PyTorch, this is necessary; for newer PyTorch, CMake can + # find it automatically, and including this breaks the build. + SET_TORCH_DIR="-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch" + fi cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc \ - ${{ matrix.set_torch_dir && "-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch" || "" }} \ + $SET_TORCH_DIR \ -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX make install From 589be17fb1fd00c7a272a8e32e6bd2e9530144cb Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 12:16:11 -0800 Subject: [PATCH 14/16] Debugging --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 2f2167f8..20d29260 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -100,7 +100,7 @@ jobs: conda activate nnpops mkdir build && cd build SET_TORCH_DIR="" - if [ ${{ matrix.set_torch_dir }} ]; then + if [ "${{ matrix.set_torch_dir }}" = "true" ]; then # For older PyTorch, this is necessary; for newer PyTorch, CMake can # find it automatically, and including this breaks the build. SET_TORCH_DIR="-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch" From ec7e5d57ab7656a1bce4ebddb74f4d9459565182 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 12:43:08 -0800 Subject: [PATCH 15/16] Update README and comments --- .github/workflows/ci.yml | 6 +++++- README.md | 18 +++++++----------- 2 files changed, 12 insertions(+), 12 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 20d29260..00a43807 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -41,7 +41,7 @@ jobs: python: "3.13.*" pytorch: "2.5.*" - # Latest supported versions (with CUDA) + # Newest supported versions - name: Linux (CUDA 12.9, Python 3.13, PyTorch 2.9) enable_cuda: true set_torch_dir: false @@ -105,6 +105,10 @@ jobs: # find it automatically, and including this breaks the build. SET_TORCH_DIR="-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch" fi + # For newer PyTorch, it is necessary to point CMake to the nvcc that we + # installed directly onto the system; otherwise, it will pick up the + # one pulled in by conda after installing pytorch-gpu, and break since + # the CUDA headers will be missing. cmake .. \ -DENABLE_CUDA=${{ matrix.enable_cuda }} \ -DCMAKE_CUDA_COMPILER=/usr/local/cuda/bin/nvcc \ diff --git a/README.md b/README.md index 45152f85..8737e62d 100644 --- a/README.md +++ b/README.md @@ -39,7 +39,7 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond #### Prerequisites - *CUDA Toolkit* (https://developer.nvidia.com/cuda-downloads) -- *Miniconda* (https://docs.conda.io/en/latest/miniconda.html#linux-installers) +- *Miniconda* (https://docs.conda.io/en/latest/miniconda.html) #### Build & install @@ -48,24 +48,20 @@ If you don't have `conda`, we recommend installing [Miniconda](https://docs.cond $ git clone https://github.com/openmm/NNPOps.git ``` -- Set `CUDA_HOME` -```bash -$ export CUDA_HOME=/usr/local/cuda-11.2 -``` - -- Create and activate a *Conda* environment +- Create and activate a Conda environment ```bash $ cd NNPOps $ conda env create -n nnpops -f environment.yml $ conda activate nnpops ``` -- Configure, build, and install +- Configure, build, and install (note: for some older PyTorch versions, you may + need to add `-DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch` + as an argument to `cmake`; for newer PyTorch versions, this is unnecessary, + and may actually cause CMake configuration to fail) ```bash $ mkdir build && cd build -$ cmake .. \ - -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ - -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX +$ cmake .. -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX $ make install ``` From 7aa89d012adadc646dd25dc2f690735f8796b977 Mon Sep 17 00:00:00 2001 From: Evan Pretti Date: Fri, 16 Jan 2026 13:19:42 -0800 Subject: [PATCH 16/16] Don't require specific versions in distributed environment file --- environment.yml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/environment.yml b/environment.yml index ba8da904..a1ed61a9 100644 --- a/environment.yml +++ b/environment.yml @@ -2,9 +2,9 @@ channels: - conda-forge dependencies: - cmake >=3.20 - - gxx_linux-64 14.* + - gxx_linux-64 - make - pytest - - python 3.13.* - - pytorch-gpu 2.9.* + - python + - pytorch-gpu - sysroot_linux-64